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master's thesis
Odabrani termodinamički parametri antioksidacijske aktivnosti heterocikličkih spojeva na bazi kumarina
Osijek: Josip Juraj Strossmayer University of Osijek, Department of Chemistry, 2020. urn:nbn:hr:182:237749
Gotal, Elena
Josip Juraj Strossmayer University of Osijek
Department of Chemistry

Institutional repository: Repository of the Department of Chemistry, Osijek

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Gotal, E. (2020). Odabrani termodinamički parametri antioksidacijske aktivnosti heterocikličkih spojeva na bazi kumarina (Master's thesis). Osijek: Josip Juraj Strossmayer University of Osijek, Department of Chemistry. Retrieved from https://urn.nsk.hr/urn:nbn:hr:182:237749

Gotal, Elena. "Odabrani termodinamički parametri antioksidacijske aktivnosti heterocikličkih spojeva na bazi kumarina." Master's thesis, Josip Juraj Strossmayer University of Osijek, Department of Chemistry, 2020. https://urn.nsk.hr/urn:nbn:hr:182:237749

Gotal, Elena. "Odabrani termodinamički parametri antioksidacijske aktivnosti heterocikličkih spojeva na bazi kumarina." Master's thesis, Josip Juraj Strossmayer University of Osijek, Department of Chemistry, 2020. https://urn.nsk.hr/urn:nbn:hr:182:237749

Gotal, E. (2020). 'Odabrani termodinamički parametri antioksidacijske aktivnosti heterocikličkih spojeva na bazi kumarina', Master's thesis, Josip Juraj Strossmayer University of Osijek, Department of Chemistry, accessed 10 May 2024, https://urn.nsk.hr/urn:nbn:hr:182:237749

Gotal E. Odabrani termodinamički parametri antioksidacijske aktivnosti heterocikličkih spojeva na bazi kumarina [Master's thesis]. Osijek: Josip Juraj Strossmayer University of Osijek, Department of Chemistry; 2020 [cited 2024 May 10] Available at: https://urn.nsk.hr/urn:nbn:hr:182:237749

E. Gotal, "Odabrani termodinamički parametri antioksidacijske aktivnosti heterocikličkih spojeva na bazi kumarina", Master's thesis, Josip Juraj Strossmayer University of Osijek, Department of Chemistry, Osijek, 2020. Available at: https://urn.nsk.hr/urn:nbn:hr:182:237749

Metadata
TitleOdabrani termodinamički parametri antioksidacijske aktivnosti heterocikličkih spojeva na bazi kumarina
Title (english)Selected thermodynamic parameters of antioxidant activity of coumarin based heterocyclic compounds
AuthorElena Gotal
MentorAna Amić (mentor)
Committee memberMartina Medvidović-Kosanović (predsjednik povjerenstva)
Committee memberAna Amić (član povjerenstva)
Committee memberMartina Šrajer Gajdošik (član povjerenstva)
GranterJosip Juraj Strossmayer University of Osijek
Department of Chemistry
Osijek
Defense date and country2020-09-21, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Abstract
Kumarin (2H-1-benzopiran, 2H-kromen-2-on, 1,2-benzopiron) i derivati kumarina su bioaktivne fitokemikalije koje posjeduju važnu ulogu u razvoju antikoagulacijskih, protuupalnih, anti-HIV, antikancerogenih i antivirusnih lijekova. Dodatno, hidroksilkumarini su veoma snažni antioksidansi koji uspješno „hvataju“ reaktivne kisikove vrste i sprječavaju radikalima uzrokovana biološka oštećenja i oksidativni stres. Cilj ovog preliminarnog istraživanja je bio teorijski ispitati antioksidacijski potencijal 51 heterocikličkog spoja na bazi kumarina, odnosno utvrditi vrijednosti reakcijskih entalpija povezanih s dva mehanizma antioksidacijske aktivnosti. Istraženi mehanizmi antioksidacijske aktivnosti su: prijenos atoma vodika (HAT) i prijenos elektrona praćen prijenosom atoma vodika (SET-PT). Za izradu rada je korišten programski paket MOPAC2012 i P7 metoda. Ispitivano je cijepanje O–H, N–H i C–H veza, utjecaj položaja OH– i drugih funkcionalnih skupina. Dobivenim rezultatima je utvrđeno kako Schiffove baze, oksadiazoli, tiosemikarbazidi i 4-tiazolidinoni s više OH– funkcionalnih skupina posjeduju bolje antioksidacijsko djelovanje.
Abstract (english)
Coumarin (2H-1-benzopyran-2-one, 2H-chromen-2-one, 1,2-benzopyrone) and coumarin derivatives are bioactive phytochemicals that have an important role in the development of anticoagulant, anti-inflammatory, anti-HIV, anticancer and antiviral drugs. Additionally, hydroxycoumarins are very powerful antioxidants that successfully scavenge reactive oxygen species and prevent radical induced biological damage and oxidative stress. The antioxidant potential of 51 heterocyclic compounds containing coumarin core was investigated theoretically. Reaction enthalpies related to two mechanisms of free radical scavenging were calculated. Studied mechanism were hydrogen atom transfer mechanism (HAT) and single electron transfer followed by proton transfer mechanism (SET-PT). Calculations were performed using MOPAC2012 PM7. Cleavage of O–H, N–H and C–H bonds was studied. The effect of the position of the hydroxyl group, as well as other functional groups, on the antioxidant activity was examined. Based on obtained results, Schiff bases, thiosemicarbazides, oxadiazoles and 4-thiazolidinones containing one or more OH– groups exhibit higher radical scavenging properties.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:182:237749
Study programmeTitle: Graduate University Study of Chemistry; research direction
Study programme type: university
Study level: graduate
Academic / professional title: magistar/magistra kemije (magistar/magistra kemije)
Type of resourceText
File originBorn digital
Access conditionsOpen access
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Created on2020-11-03 09:46:04